Stability and electronic properties of 3D covalent organic frameworks

Binit Lukose, Agnieszka Kuc, Thomas Heine

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

Covalent organic frameworks (COFs) are a class of covalently linked crystalline nanoporous materials, versatile for nanoelectronic and storage applications. 3D COFs, in particular, have very large pores and low mass densities. Extensive theoretical studies of their energetic and mechanical stability, as well as their electronic properties, have been carried out for all known 3D COFs. COFs are energetically stable and their bulk modulus ranges from 3 to 20 GPa. Electronically, all COFs are semiconductors with band gaps corresponding to the HOMO-LUMO gaps of the building units.

Original languageEnglish
Pages (from-to)2143-2148
Number of pages6
JournalJournal of Molecular Modeling
Volume19
Issue number5
DOIs
Publication statusPublished - 2013 Jan 1

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Computational Theory and Mathematics
  • Inorganic Chemistry

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